68297351 -OEChem-03292411363D 76 80 0 0 0 0 0 0 0999 V2000 7.3194 -0.2147 -0.3090 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -2.9719 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.9933 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -0.6384 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -6.2039 0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 3.0158 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 4.8776 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 5.2170 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 1.6872 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.4515 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -2.1395 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 0.4216 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -0.9683 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -0.1244 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -4.3076 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -4.8191 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -3.8460 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 -1.6227 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -2.4104 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9567 1.3268 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 2.2203 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -2.4666 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 -2.5734 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 1.4259 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -4.9558 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 -1.0832 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 -3.5202 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 0.0809 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -4.7929 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 2.5321 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 1.5930 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 2.8662 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 3.8053 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 3.9724 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2962 1.7174 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 3.5511 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 3.0401 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 3.9468 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 0.5757 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 -7.2840 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1429 2.9282 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 4.6197 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 5.9667 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 0.7939 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -4.9378 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -4.3334 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 -5.8480 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -4.7995 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -1.9212 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -3.3688 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -1.7391 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -1.0788 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 -3.4117 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 0.0823 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -5.6080 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 2.3457 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.7596 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1096 1.0149 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 4.2677 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5915 3.3630 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7521 4.9716 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.5390 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 1.4483 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 0.6794 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -8.2001 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -7.4040 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -7.1890 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2201 3.0751 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9695 1.9402 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7529 3.7072 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 5.5829 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 3.9890 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 4.2157 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 5.4467 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 6.1423 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5754 6.9329 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 25 1 0 0 0 0 5 40 1 0 0 0 0 6 32 1 0 0 0 0 6 41 1 0 0 0 0 7 33 1 0 0 0 0 7 42 1 0 0 0 0 8 34 1 0 0 0 0 8 43 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 22 2 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 35 2 0 0 0 0 21 36 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 3 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 36 38 1 0 0 0 0 36 59 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 68297351 > 1.2 > 26 65 5 48 34 92 97 50 64 37 70 81 79 104 38 29 18 84 94 30 76 32 99 78 59 27 74 98 19 101 28 107 25 66 40 71 57 35 39 108 91 103 56 42 95 62 55 86 45 72 102 51 73 23 105 82 52 54 58 93 100 22 1 63 80 41 20 67 69 85 9 46 68 60 2 10 83 36 47 96 12 44 16 17 4 61 31 77 49 24 87 89 3 53 13 75 106 15 33 88 8 11 7 90 6 14 43 21 > 57 1 -0.08 10 0.05 11 0.08 12 0.33 13 0.08 14 -0.15 15 0.28 16 0.28 17 0.08 18 -0.15 19 0.03 2 -0.36 20 0.04 21 0.23 22 -0.15 23 -0.15 24 0.03 25 0.08 26 -0.18 27 -0.15 28 -0.18 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.28 41 0.28 42 0.28 43 0.28 44 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.36 8 -0.36 9 -0.57 > 13 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 12 20 21 rings 6 10 11 13 14 18 22 rings 6 17 19 23 25 27 29 rings 6 20 21 35 36 37 38 rings 6 24 30 31 32 33 34 rings > 43 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041222870000001A > 189.2848 > 66.074 > 10050765 1 18410575085750464018 100830 39 18267304421019514946 10675989 125 17907021673093193939 11331860 1 18338797943785325816 11411753 3 18199207190803715614 11434127 23 18341044202827462447 11621639 148 18265348364655099371 12559415 180 18196655090728763568 14415360 78 18336533946396103557 15320295 198 18271528684801811000 15400415 2 18264494979483820301 16664035 7 17977947118021120143 16758388 162 18118397355348992090 19053607 189 18270386201191756026 19304144 158 18272091664724355998 19304152 47 18199187467833954822 21136928 126 17401206672888962025 21772524 286 18265616657997194332 23569914 2 16591942003901149605 3418910 222 17832720341079818054 3525247 154 17988923392503972832 3918712 181 18264765472493035461 4403749 210 18270397312773537454 5265222 85 18411418376460986073 5776283 40 17977403637006687302 6376802 90 18411426115643880426 > 842.7 26.4 11.6 0.98 47.82 6.73 0.17 -41.02 -1.78 -22.89 -1.95 0.19 0.34 5 > 1819.463 > 466.5 > 2 5 10 $$$$